Chemoinformaics analysis of 2,3,5-Trihydroxybenzoic acid


Molecular Weight 170.12 nRot 1
Heavy Atom Molecular Weight 164.072 nRig 7
Exact Molecular Weight 170.022 nRing 1
Solubility: LogS -1.136 nHRing 0
Solubility: LogP 1.055 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 4 APOL 19.7008
nHD 4 BPOL 6.88724
QED 0.363
Synth 2.142
Natural Product Likeliness 1.162
NR-PPAR-gamma 0.091
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0.005
HIA 0.042
CACO-2 -5.719
MDCK 0.00000434
BBB 0.081
PPB 0.617484
VDSS 0.465
FU 0.288482
CYP1A2-inh 0.026
CYP1A2-sub 0.068
CYP2c19-inh 0.029
CYP2c19-sub 0.043
CYP2c9-inh 0.157
CYP2c9-sub 0.106
CYP2d6-inh 0.014
CYP2d6-sub 0.129
CYP3a4-inh 0.036
CYP3a4-sub 0.024
CL 12.245
T12 0.952
hERG 0.021
Ames 0.025
ROA 0.071
SkinSen 0.871
Carcinogencity 0.028
EI 0.874
Respiratory 0.338
NR-Aromatase 0.005
Antiviral No
Prediction 0.859715